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4-{[(5-Chloro-2-methylphenyl)carbamothioyl](2-furylmethyl)amino}-1-isopropylpiperidinium
Cc1ccc(cc1NC(=S)N(Cc2ccco2)C3CC[NH+](CC3)C(C)C)Cl
InChI=1S/C21H28ClN3OS/c1-15(2)24-10-8-18(9-11-24)25(14-19-5-4-12-26-19)21(27)23-20-13-17(22)7-6-16(20)3/h4-7,12-13,15,18H,8-11,14H2,1-3H3,(H,23,27)/p+1
MAPBWKXFPFOCAO-UHFFFAOYSA-O
CSID:4232415, http://www.chemspider.com/Chemical-Structure.4232415.html (accessed 13:19, Jul 17, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.81 (Adapted Stein & Brown method) Melting Pt (deg C): 203.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.08E-009 (Modified Grain method) Subcooled liquid VP: 8.36E-008 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.852 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044217 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.772E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -8.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4314 Biowin2 (Non-Linear Model) : 0.0235 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7115 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9456 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3711 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9262 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.11E-005 Pa (8.36E-008 mm Hg) Log Koa (Koawin est ): 14.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.269 Octanol/air (Koa) model: 48.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.907 Mackay model : 0.956 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 348.1108 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.123 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.007E+005 Log Koc: 5.003 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.381 (BCF = 2406) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 2.49E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.738E+007 hours (1.974E+006 days) Half-Life from Model Lake : 5.168E+008 hours (2.154E+007 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.000456 0.738 1000 Water 2.44 4.32e+003 1000 Soil 75 8.64e+003 1000 Sediment 22.6 3.89e+004 0 Persistence Time: 9.87e+003 hr
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